26 citations · 53 across the 11 of their papers we have counts for
11 papers
Medium-range structural order in amorphous arsenic
Yuanbin Liu, Yuxing Zhou, Richard Ademuwagun +4
Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using adv…
Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential
Yuxing Zhou, Daniel F. Thomas du Toit, Stephen R. Elliott +2
Computer simulations have long been key to understanding and designing phase-change materials (PCMs) for memory technologies. Machine learning is now increasingly being used to acc…
An automated framework for exploring and learning potential-energy surfaces
Yuanbin Liu, Joe D. Morrow, Christina Ertural +6
Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing mach…
The pathway to chirality in elemental tellurium
Yuxing Zhou, Stephen R. Elliott, Daniel F. Thomas du Toit +2
Chiral crystals, like chiral molecules, cannot be superimposed onto their mirror images -- a fundamental property that has been linked to interesting physical behavior and exploite…
Hyperparameter Optimization for Atomic Cluster Expansion Potentials
Daniel F. Thomas du Toit, Yuxing Zhou, Volker L. Deringer
Machine-learning-based interatomic potentials enable accurate materials simulations on extended time- and lengthscales. ML potentials based on the Atomic Cluster Expansion (ACE) fr…
Homopolar Chemical Bonds Induce In-Plane Anisotropy in Layered Semiconductors
Jieling Tan, Jiang-Jing Wang, Hang-Ming Zhang +6
Main-group layered binary semiconductors, in particular, the III-VI alloys in the binary Ga-Te system are attracting increasing interest for a range of practical applications. The…
Structure and Bonding in Amorphous Red Phosphorus
Yuxing Zhou, Stephen R. Elliott, Volker L. Deringer
Amorphous red phosphorus (a-P) is one of the remaining puzzling cases in the structural chemistry of the elements. Here, we elucidate the structure, stability, and chemical bond-in…
Unlocking device-scale atomistic modelling of phase-change memory materials
Yuxing Zhou, Wei Zhang, En Ma +1
Quantum-accurate computer simulations play a central role in understanding phase-change materials (PCMs) for advanced memory technologies. However, direct quantum-mechanical simula…
Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure
Yuxing Zhou, William Kirkpatrick, Volker L. Deringer
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing…
Bonding nature and optical contrast of / phase-change heterostructure
Xudong Wang, Yue Wu, Yuxing Zhou +2
Chalcogenide phase-change materials (PCMs) are regarded as the leading candidate for storage-class non-volatile memory and neuro-inspired computing. Recently, using the /$S…
Unraveling the optical contrast in Sb2Te and AgInSbTe phase-change materials
Shehzad Ahmed, Xudong Wang, Yuxing Zhou +3
Chalcogenide phase-change materials (PCMs) show a significant contrast in optical reflectivity and electrical resistivity upon crystallization from the amorphous phase and are lead…